4-(2-methoxycyclobutyl)-6-methyl-17-(trifluoromethyl)-8,12-dioxa-2,4,5,15,19,20-hexazatetracyclo[14.3.1.03,7.010,14]icosa-1(19),3(7),5,16(20),17-pentaene

C19H23F3N6O3 — CID 170395356

IUPAC4-(2-methoxycyclobutyl)-6-methyl-17-(trifluoromethyl)-8,12-dioxa-2,4,5,15,19,20-hexazatetracyclo[14.3.1.03,7.010,14]icosa-1(19),3(7),5,16(20),17-pentaene
SMILESCOC1CCC1n1nc(C)c2c1Nc1ncc(C(F)(F)F)c(n1)NC1COCC1CO2
InChIInChI=1S/C19H23F3N6O3/c1-9-15-17(28(27-9)13-3-4-14(13)29-2)26-18-23-5-11(19(20,21)22)16(25-18)24-12-8-30-6-10(12)7-31-15/h5,10,12-14H,3-4,6-8H2,1-2H3,(H2,23,24,25,26)
InChIKeyMVPCLEARUKTUSN-UHFFFAOYSA-N
MW440.43 g/mol
LogP2.91
Rot. Bonds2

About 4-(2-methoxycyclobutyl)-6-methyl-17-(trifluoromethyl)-8,12-dioxa-2,4,5,15,19,20-hexazatetracyclo[14.3.1.03,7.010,14]icosa-1(19),3(7),5,16(20),17-pentaene

4-(2-methoxycyclobutyl)-6-methyl-17-(trifluoromethyl)-8,12-dioxa-2,4,5,15,19,20-hexazatetracyclo[14.3.1.03,7.010,14]icosa-1(19),3(7),5,16(20),17-pentaene (PubChem CID 170395356) has the molecular formula C19H23F3N6O3 and a molecular weight of 440.43 g/mol. Its IUPAC name is 4-(2-methoxycyclobutyl)-6-methyl-17-(trifluoromethyl)-8,12-dioxa-2,4,5,15,19,20-hexazatetracyclo[14.3.1.03,7.010,14]icosa-1(19),3(7),5,16(20),17-pentaene.

Molecular Properties

Compound Name4-(2-methoxycyclobutyl)-6-methyl-17-(trifluoromethyl)-8,12-dioxa-2,4,5,15,19,20-hexazatetracyclo[14.3.1.03,7.010,14]icosa-1(19),3(7),5,16(20),17-pentaene
PubChem CID170395356
Molecular FormulaC19H23F3N6O3
Molecular Weight440.43 g/mol
Exact Mass440.18
IUPAC Name4-(2-methoxycyclobutyl)-6-methyl-17-(trifluoromethyl)-8,12-dioxa-2,4,5,15,19,20-hexazatetracyclo[14.3.1.03,7.010,14]icosa-1(19),3(7),5,16(20),17-pentaene
SMILESCOC1CCC1n1nc(C)c2c1Nc1ncc(C(F)(F)F)c(n1)NC1COCC1CO2
InChIInChI=1S/C19H23F3N6O3/c1-9-15-17(28(27-9)13-3-4-14(13)29-2)26-18-23-5-11(19(20,21)22)16(25-18)24-12-8-30-6-10(12)7-31-15/h5,10,12-14H,3-4,6-8H2,1-2H3,(H2,23,24,25,26)
InChIKeyMVPCLEARUKTUSN-UHFFFAOYSA-N
XLogP2.91
TPSA95.35 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.43
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 4-(2-methoxycyclobutyl)-6-methyl-17-(trifluoromethyl)-8,12-dioxa-2,4,5,15,19,20-hexazatetracyclo[14.3.1.03,7.010,14]icosa-1(19),3(7),5,16(20),17-pentaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(2-methoxycyclobutyl)-6-methyl-17-(trifluoromethyl)-8,12-dioxa-2,4,5,15,19,20-hexazatetracyclo[14.3.1.03,7.010,14]icosa-1(19),3(7),5,16(20),17-pentaene?
The IUPAC name of 4-(2-methoxycyclobutyl)-6-methyl-17-(trifluoromethyl)-8,12-dioxa-2,4,5,15,19,20-hexazatetracyclo[14.3.1.03,7.010,14]icosa-1(19),3(7),5,16(20),17-pentaene (CID 170395356) is 4-(2-methoxycyclobutyl)-6-methyl-17-(trifluoromethyl)-8,12-dioxa-2,4,5,15,19,20-hexazatetracyclo[14.3.1.03,7.010,14]icosa-1(19),3(7),5,16(20),17-pentaene.
What is the SMILES notation for 4-(2-methoxycyclobutyl)-6-methyl-17-(trifluoromethyl)-8,12-dioxa-2,4,5,15,19,20-hexazatetracyclo[14.3.1.03,7.010,14]icosa-1(19),3(7),5,16(20),17-pentaene?
The canonical SMILES for 4-(2-methoxycyclobutyl)-6-methyl-17-(trifluoromethyl)-8,12-dioxa-2,4,5,15,19,20-hexazatetracyclo[14.3.1.03,7.010,14]icosa-1(19),3(7),5,16(20),17-pentaene is COC1CCC1n1nc(C)c2c1Nc1ncc(C(F)(F)F)c(n1)NC1COCC1CO2.
What is the InChIKey of 4-(2-methoxycyclobutyl)-6-methyl-17-(trifluoromethyl)-8,12-dioxa-2,4,5,15,19,20-hexazatetracyclo[14.3.1.03,7.010,14]icosa-1(19),3(7),5,16(20),17-pentaene?
The InChIKey is MVPCLEARUKTUSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23F3N6O3/c1-9-15-17(28(27-9)13-3-4-14(13)29-2)26-18-23-5-11(19(20,21)22)16(25-18)24-12-8-30-6-10(12)7-31-15/h5,10,12-14H,3-4,6-8H2,1-2H3,(H2,23,24,25,26).
What are the key properties of 4-(2-methoxycyclobutyl)-6-methyl-17-(trifluoromethyl)-8,12-dioxa-2,4,5,15,19,20-hexazatetracyclo[14.3.1.03,7.010,14]icosa-1(19),3(7),5,16(20),17-pentaene?
4-(2-methoxycyclobutyl)-6-methyl-17-(trifluoromethyl)-8,12-dioxa-2,4,5,15,19,20-hexazatetracyclo[14.3.1.03,7.010,14]icosa-1(19),3(7),5,16(20),17-pentaene has a molecular weight of 440.43 g/mol, XLogP of 2.91, 2 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methoxycyclobutyl)-6-methyl-17-(trifluoromethyl)-8,12-dioxa-2,4,5,15,19,20-hexazatetracyclo[14.3.1.03,7.010,14]icosa-1(19),3(7),5,16(20),17-pentaene is sourced from PubChem (CID 170395356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).